Structure Database (LMSD)
Common Name
GD1a(d18:1/18:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AS02
Formula
Exact Mass
Calculate m/z
1836.972081
Sum Composition
Status
Active (generated by computational methods)
3D model of GD1a(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
RXIWRIRPTSKUTD-BFJDPXHSSA-N
InChi (Click to copy)
InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-67(109)66(108)70(56(42-93)119-78)121-80-69(111)76(127-84(82(114)115)37-51(100)60(86-46(4)96)74(125-84)63(105)53(102)39-90)71(57(43-94)120-80)122-77-61(87-47(5)97)72(64(106)54(40-91)117-77)123-79-68(110)75(65(107)55(41-92)118-79)126-83(81(112)113)36-50(99)59(85-45(3)95)73(124-83)62(104)52(101)38-89/h32,34,48-57,59-80,89-94,98-102,104-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1755.93
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
7.86
Molar Refractivity
460.62
Admin
Created at
-
Updated at
26th Jul 2021